(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

C27H43N3O3 — CID 11641110

IUPAC(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C27H43N3O3/c1-18(2)21(16-19(3)17-31)30(10)25(33)23(26(4,5)6)29-24(32)22(28-9)27(7,8)20-14-12-11-13-15-20/h11-18,21-23,28H,1-10H3,(H,29,32)/b19-16+/t21-,22-,23-/m1/s1
InChIKeyUTNLOOCRJDXVPI-UVAGCALHSA-N
MW457.66 g/mol
LogP3.71
Rot. Bonds10

About (2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (PubChem CID 11641110) has the molecular formula C27H43N3O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is (2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
PubChem CID11641110
Molecular FormulaC27H43N3O3
Molecular Weight457.66 g/mol
Exact Mass457.33
IUPAC Name(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C27H43N3O3/c1-18(2)21(16-19(3)17-31)30(10)25(33)23(26(4,5)6)29-24(32)22(28-9)27(7,8)20-14-12-11-13-15-20/h11-18,21-23,28H,1-10H3,(H,29,32)/b19-16+/t21-,22-,23-/m1/s1
InChIKeyUTNLOOCRJDXVPI-UVAGCALHSA-N
XLogP3.71
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (CID 11641110) is (2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The InChIKey is UTNLOOCRJDXVPI-UVAGCALHSA-N. The full InChI is InChI=1S/C27H43N3O3/c1-18(2)21(16-19(3)17-31)30(10)25(33)23(26(4,5)6)29-24(32)22(28-9)27(7,8)20-14-12-11-13-15-20/h11-18,21-23,28H,1-10H3,(H,29,32)/b19-16+/t21-,22-,23-/m1/s1.
What are the key properties of (2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide has a molecular weight of 457.66 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is sourced from PubChem (CID 11641110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).